1-[6-(trifluoromethyl)pyrimidin-4-yl]propan-2-one

C8H7F3N2O — CID 83881753

IUPAC1-[6-(trifluoromethyl)pyrimidin-4-yl]propan-2-one
SMILESCC(=O)Cc1cc(C(F)(F)F)ncn1
InChIInChI=1S/C8H7F3N2O/c1-5(14)2-6-3-7(8(9,10)11)13-4-12-6/h3-4H,2H2,1H3
InChIKeyJIKJHQLGWLPVBT-UHFFFAOYSA-N
MW204.15 g/mol
LogP1.63
Rot. Bonds2

About 1-[6-(trifluoromethyl)pyrimidin-4-yl]propan-2-one

1-[6-(trifluoromethyl)pyrimidin-4-yl]propan-2-one (PubChem CID 83881753) has the molecular formula C8H7F3N2O and a molecular weight of 204.15 g/mol. Its IUPAC name is 1-[6-(trifluoromethyl)pyrimidin-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[6-(trifluoromethyl)pyrimidin-4-yl]propan-2-one
PubChem CID83881753
Molecular FormulaC8H7F3N2O
Molecular Weight204.15 g/mol
Exact Mass204.05
IUPAC Name1-[6-(trifluoromethyl)pyrimidin-4-yl]propan-2-one
SMILESCC(=O)Cc1cc(C(F)(F)F)ncn1
InChIInChI=1S/C8H7F3N2O/c1-5(14)2-6-3-7(8(9,10)11)13-4-12-6/h3-4H,2H2,1H3
InChIKeyJIKJHQLGWLPVBT-UHFFFAOYSA-N
XLogP1.63
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.15
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(trifluoromethyl)pyrimidin-4-yl]propan-2-one?
The IUPAC name of 1-[6-(trifluoromethyl)pyrimidin-4-yl]propan-2-one (CID 83881753) is 1-[6-(trifluoromethyl)pyrimidin-4-yl]propan-2-one.
What is the SMILES notation for 1-[6-(trifluoromethyl)pyrimidin-4-yl]propan-2-one?
The canonical SMILES for 1-[6-(trifluoromethyl)pyrimidin-4-yl]propan-2-one is CC(=O)Cc1cc(C(F)(F)F)ncn1.
What is the InChIKey of 1-[6-(trifluoromethyl)pyrimidin-4-yl]propan-2-one?
The InChIKey is JIKJHQLGWLPVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O/c1-5(14)2-6-3-7(8(9,10)11)13-4-12-6/h3-4H,2H2,1H3.
What are the key properties of 1-[6-(trifluoromethyl)pyrimidin-4-yl]propan-2-one?
1-[6-(trifluoromethyl)pyrimidin-4-yl]propan-2-one has a molecular weight of 204.15 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(trifluoromethyl)pyrimidin-4-yl]propan-2-one is sourced from PubChem (CID 83881753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).